(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C10H17N3O7 — CID 145453661

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O7/c1-4(11)8(17)13-6(3-14)9(18)12-5(10(19)20)2-7(15)16/h4-6,14H,2-3,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1
InChIKeyRMAWDDRDTRSZIR-ZLUOBGJFSA-N
MW291.26 g/mol
LogP-3.15
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 145453661) has the molecular formula C10H17N3O7 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID145453661
Molecular FormulaC10H17N3O7
Molecular Weight291.26 g/mol
Exact Mass291.11
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O7/c1-4(11)8(17)13-6(3-14)9(18)12-5(10(19)20)2-7(15)16/h4-6,14H,2-3,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1
InChIKeyRMAWDDRDTRSZIR-ZLUOBGJFSA-N
XLogP-3.15
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.26
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 175845415
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18238612
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18224076
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 145453661) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is RMAWDDRDTRSZIR-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H17N3O7/c1-4(11)8(17)13-6(3-14)9(18)12-5(10(19)20)2-7(15)16/h4-6,14H,2-3,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 291.26 g/mol, XLogP of -3.15, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 145453661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).