(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid

C14H19N5O4 — CID 175931153

IUPAC(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc(-c2cnn(C(=O)N[C@@H](CCCCN)C(=O)O)n2)o1
InChIInChI=1S/C14H19N5O4/c1-9-5-6-12(23-9)11-8-16-19(18-11)14(22)17-10(13(20)21)4-2-3-7-15/h5-6,8,10H,2-4,7,15H2,1H3,(H,17,22)(H,20,21)/t10-/m0/s1
InChIKeyMDPKYJZQUAUVHM-JTQLQIEISA-N
MW321.34 g/mol
LogP0.99
Rot. Bonds7

About (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid (PubChem CID 175931153) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid
PubChem CID175931153
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc(-c2cnn(C(=O)N[C@@H](CCCCN)C(=O)O)n2)o1
InChIInChI=1S/C14H19N5O4/c1-9-5-6-12(23-9)11-8-16-19(18-11)14(22)17-10(13(20)21)4-2-3-7-15/h5-6,8,10H,2-4,7,15H2,1H3,(H,17,22)(H,20,21)/t10-/m0/s1
InChIKeyMDPKYJZQUAUVHM-JTQLQIEISA-N
XLogP0.99
TPSA136.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid
CID 175931158
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]hexanoic acid;copper
CID 67689985
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676212
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid (CID 175931153) is (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid is Cc1ccc(-c2cnn(C(=O)N[C@@H](CCCCN)C(=O)O)n2)o1.
What is the InChIKey of (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid?
The InChIKey is MDPKYJZQUAUVHM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9-5-6-12(23-9)11-8-16-19(18-11)14(22)17-10(13(20)21)4-2-3-7-15/h5-6,8,10H,2-4,7,15H2,1H3,(H,17,22)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid has a molecular weight of 321.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175931153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).