6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid

C10H18N2O3 — CID 88625586

IUPAC6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid
SMILESCC(CC=CCC(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C10H18N2O3/c1-7(12-10(15)8(2)11)5-3-4-6-9(13)14/h3-4,7-8H,5-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeyUCTBBKOTKYIHJK-MQWKRIRWSA-N
MW214.26 g/mol
LogP0.26
Rot. Bonds6

About 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid

6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid (PubChem CID 88625586) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid
PubChem CID88625586
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid
SMILESCC(CC=CCC(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C10H18N2O3/c1-7(12-10(15)8(2)11)5-3-4-6-9(13)14/h3-4,7-8H,5-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeyUCTBBKOTKYIHJK-MQWKRIRWSA-N
XLogP0.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
2-amino-N-[(2R)-1-aminopropan-2-yl]propanamide
CID 130611964
2-amino-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 107219144
(2S)-2-amino-N-(5-methylhexan-2-yl)propanamide
CID 61146482
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652
(2S)-2-amino-N-(1,3-diaminopropan-2-yl)propanamide
CID 131850934
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
(2S)-2-amino-N-(1-cyanopropan-2-yl)propanamide
CID 62093737
(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371
2-aminoacetic acid;(2R)-2-(2-aminopropanoylamino)propanoic acid
CID 88604532
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid?
The IUPAC name of 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid (CID 88625586) is 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid.
What is the SMILES notation for 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid?
The canonical SMILES for 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid is CC(CC=CCC(=O)O)NC(=O)[C@H](C)N.
What is the InChIKey of 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid?
The InChIKey is UCTBBKOTKYIHJK-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(12-10(15)8(2)11)5-3-4-6-9(13)14/h3-4,7-8H,5-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid?
6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid is sourced from PubChem (CID 88625586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).