(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid

C16H27N3O8 — CID 118586391

IUPAC(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid
SMILESCCN(CC)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O8/c1-3-19(4-2)9-12(20)17-10(5-7-13(21)22)15(25)18-11(16(26)27)6-8-14(23)24/h10-11H,3-9H2,1-2H3,(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27)/t10-,11-/m0/s1
InChIKeyCTPUCUZWPMYZGR-QWRGUYRKSA-N
MW389.41 g/mol
LogP-0.89
Rot. Bonds14

About (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 118586391) has the molecular formula C16H27N3O8 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID118586391
Molecular FormulaC16H27N3O8
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid
SMILESCCN(CC)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O8/c1-3-19(4-2)9-12(20)17-10(5-7-13(21)22)15(25)18-11(16(26)27)6-8-14(23)24/h10-11H,3-9H2,1-2H3,(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27)/t10-,11-/m0/s1
InChIKeyCTPUCUZWPMYZGR-QWRGUYRKSA-N
XLogP-0.89
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(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
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
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
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid (CID 118586391) is (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid is CCN(CC)CC(=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-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is CTPUCUZWPMYZGR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H27N3O8/c1-3-19(4-2)9-12(20)17-10(5-7-13(21)22)15(25)18-11(16(26)27)6-8-14(23)24/h10-11H,3-9H2,1-2H3,(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 389.41 g/mol, XLogP of -0.89, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-carboxy-2-[[2-(diethylamino)acetyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 118586391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).