(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid

C23H38N4O14 — CID 155324966

IUPAC(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)O
InChIInChI=1S/C23H38N4O14/c1-2-15(28)24-11(3-7-16(29)30)20(37)25-12(4-8-17(31)32)21(38)26-13(5-9-18(33)34)22(39)27-14(23(40)41)6-10-19(35)36/h11-14,17,19,31-32,35-36H,2-10H2,1H3,(H,24,28)(H,25,37)(H,26,38)(H,27,39)(H,29,30)(H,33,34)(H,40,41)/t11-,12-,13-,14-/m0/s1
InChIKeyMWQJYRCIQFSVNN-XUXIUFHCSA-N
MW594.57 g/mol
LogP-3.67
Rot. Bonds21

About (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid (PubChem CID 155324966) has the molecular formula C23H38N4O14 and a molecular weight of 594.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid
PubChem CID155324966
Molecular FormulaC23H38N4O14
Molecular Weight594.57 g/mol
Exact Mass594.24
IUPAC Name(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)O
InChIInChI=1S/C23H38N4O14/c1-2-15(28)24-11(3-7-16(29)30)20(37)25-12(4-8-17(31)32)21(38)26-13(5-9-18(33)34)22(39)27-14(23(40)41)6-10-19(35)36/h11-14,17,19,31-32,35-36H,2-10H2,1H3,(H,24,28)(H,25,37)(H,26,38)(H,27,39)(H,29,30)(H,33,34)(H,40,41)/t11-,12-,13-,14-/m0/s1
InChIKeyMWQJYRCIQFSVNN-XUXIUFHCSA-N
XLogP-3.67
TPSA309.22 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 5-3.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid with MolForge

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Related Compounds

2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid
CID 118586391
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid (CID 155324966) is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid is CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid?
The InChIKey is MWQJYRCIQFSVNN-XUXIUFHCSA-N. The full InChI is InChI=1S/C23H38N4O14/c1-2-15(28)24-11(3-7-16(29)30)20(37)25-12(4-8-17(31)32)21(38)26-13(5-9-18(33)34)22(39)27-14(23(40)41)6-10-19(35)36/h11-14,17,19,31-32,35-36H,2-10H2,1H3,(H,24,28)(H,25,37)(H,26,38)(H,27,39)(H,29,30)(H,33,34)(H,40,41)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid?
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid has a molecular weight of 594.57 g/mol, XLogP of -3.67, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid is sourced from PubChem (CID 155324966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).