(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid

C16H23N3O5 — CID 131849077

IUPAC(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccco1)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-11(16(22)23)18-15(21)13(6-2-3-9-17)19-14(20)8-7-12-5-4-10-24-12/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1
InChIKeyBDYDXEHJPCUCAI-AAEUAGOBSA-N
MW337.38 g/mol
LogP0.50
Rot. Bonds10

About (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid (PubChem CID 131849077) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid
PubChem CID131849077
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccco1)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-11(16(22)23)18-15(21)13(6-2-3-9-17)19-14(20)8-7-12-5-4-10-24-12/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1
InChIKeyBDYDXEHJPCUCAI-AAEUAGOBSA-N
XLogP0.50
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
CID 13421042
3-amino-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-hydroxypropanamide
CID 87750204
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
CID 86740992
(2R)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoic acid;(2R)-2-aminopropanoic acid
CID 20637825
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101204315
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid (CID 131849077) is (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid?
The InChIKey is BDYDXEHJPCUCAI-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(16(22)23)18-15(21)13(6-2-3-9-17)19-14(20)8-7-12-5-4-10-24-12/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 131849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).