2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid

C14H16N2O3 — CID 79274998

IUPAC2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-2-8-16(10-13(17)18)14(19)12(15)9-11-6-4-3-5-7-11/h1,3-7,12H,8-10,15H2,(H,17,18)/t12-/m0/s1
InChIKeyHPLPPSFSRHSSHV-LBPRGKRZSA-N
MW260.29 g/mol
LogP0.10
Rot. Bonds6

About 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid

2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79274998) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
PubChem CID79274998
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-2-8-16(10-13(17)18)14(19)12(15)9-11-6-4-3-5-7-11/h1,3-7,12H,8-10,15H2,(H,17,18)/t12-/m0/s1
InChIKeyHPLPPSFSRHSSHV-LBPRGKRZSA-N
XLogP0.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974
2-[(2-amino-3-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 79262621
2-[(2-amino-3-phenylpropanoyl)-(2-methoxyethyl)amino]acetic acid
CID 79269846
2-amino-3-phenyl-N,N-dipropylpropanamide;hydrochloride
CID 56831878
2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
2-[[(2S)-2-amino-3-phenylpropanoyl]-phenylmethoxycarbonylamino]acetic acid
CID 70053043
(2S)-2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 55150348
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-[[(2S)-2-amino-4-phenylbutanoyl]-ethylamino]acetic acid
CID 104984270
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid (CID 79274998) is 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is HPLPPSFSRHSSHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-8-16(10-13(17)18)14(19)12(15)9-11-6-4-3-5-7-11/h1,3-7,12H,8-10,15H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid?
2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).