(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid

C14H19N3O5 — CID 23652153

IUPAC(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESNCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(=O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5/c15-6-5-9(16)13(20)17-10(14(21)22)7-8-1-3-11(18)12(19)4-2-8/h1-4,9-10H,5-7,15-16H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyQHNKCIGKSGGYGT-UWVGGRQHSA-N
MW309.32 g/mol
LogP-1.46
Rot. Bonds7

About (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid

(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid (PubChem CID 23652153) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
PubChem CID23652153
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESNCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(=O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5/c15-6-5-9(16)13(20)17-10(14(21)22)7-8-1-3-11(18)12(19)4-2-8/h1-4,9-10H,5-7,15-16H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyQHNKCIGKSGGYGT-UWVGGRQHSA-N
XLogP-1.46
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
CID 143535003
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175697557
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175786802
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303877
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456573
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid (CID 23652153) is (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid is NCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)c(=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The InChIKey is QHNKCIGKSGGYGT-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19N3O5/c15-6-5-9(16)13(20)17-10(14(21)22)7-8-1-3-11(18)12(19)4-2-8/h1-4,9-10H,5-7,15-16H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of -1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid is sourced from PubChem (CID 23652153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).