(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid

C14H23N3O4 — CID 178180103

IUPAC(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid
SMILESC#CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-3-4-8-12(18)16-9-6-5-7-11(15)13(19)17-10(2)14(20)21/h1,10-11H,4-9,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyFPOXTUKLPODGTJ-QWRGUYRKSA-N
MW297.36 g/mol
LogP-0.40
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid (PubChem CID 178180103) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid
PubChem CID178180103
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid
SMILESC#CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-3-4-8-12(18)16-9-6-5-7-11(15)13(19)17-10(2)14(20)21/h1,10-11H,4-9,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyFPOXTUKLPODGTJ-QWRGUYRKSA-N
XLogP-0.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-amino-6-(3-phenylpropanoylamino)hexanoyl]amino]propanoic acid
CID 11233376
(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
CID 54757798
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
N-(5-hydroxy-4-methylpentyl)pent-4-ynamide
CID 106155721
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2R)-2-amino-N-hex-5-ynylpentanamide
CID 106213082
5-amino-N-but-3-ynylhexanamide
CID 82852148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid (CID 178180103) is (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid is C#CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid?
The InChIKey is FPOXTUKLPODGTJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-4-8-12(18)16-9-6-5-7-11(15)13(19)17-10(2)14(20)21/h1,10-11H,4-9,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid has a molecular weight of 297.36 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 178180103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).