(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid

C14H18N2O4 — CID 57013976

IUPAC(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNC[C@](N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-2-8-16-10-14(15,12(17)18)13(19)20-9-11-6-4-3-5-7-11/h2-7,16H,1,8-10,15H2,(H,17,18)/t14-/m0/s1
InChIKeyHJHSOEKSPZNKFU-AWEZNQCLSA-N
MW278.31 g/mol
LogP0.29
Rot. Bonds8

About (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid

(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid (PubChem CID 57013976) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
PubChem CID57013976
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNC[C@](N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-2-8-16-10-14(15,12(17)18)13(19)20-9-11-6-4-3-5-7-11/h2-7,16H,1,8-10,15H2,(H,17,18)/t14-/m0/s1
InChIKeyHJHSOEKSPZNKFU-AWEZNQCLSA-N
XLogP0.29
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 155622758
(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 151949321
benzyl 2-amino-2-phenylpropanoate
CID 54322564
2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174485832
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
CID 54023828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid (CID 57013976) is (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid is C=CCNC[C@](N)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid?
The InChIKey is HJHSOEKSPZNKFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-8-16-10-14(15,12(17)18)13(19)20-9-11-6-4-3-5-7-11/h2-7,16H,1,8-10,15H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid?
(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid is sourced from PubChem (CID 57013976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).