(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid

C17H24N2O5 — CID 57039338

IUPAC(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
SMILESCC(C)C(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-11(2)14(16(21)18-12(3)17(22)23)9-15(20)19-24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14?/m0/s1
InChIKeyLEWOTNGIWBJBSI-NBFOIZRFSA-N
MW336.39 g/mol
LogP1.49
Rot. Bonds9

About (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid

(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid (PubChem CID 57039338) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
PubChem CID57039338
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
SMILESCC(C)C(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-11(2)14(16(21)18-12(3)17(22)23)9-15(20)19-24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14?/m0/s1
InChIKeyLEWOTNGIWBJBSI-NBFOIZRFSA-N
XLogP1.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
3-methyl-N-phenylmethoxypentanamide
CID 114875336
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2R)-N-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]-2-phenylbutanamide
CID 57147661
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
4-amino-N-phenylmethoxypentanamide
CID 64974762
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid (CID 57039338) is (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid is CC(C)C(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid?
The InChIKey is LEWOTNGIWBJBSI-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(2)14(16(21)18-12(3)17(22)23)9-15(20)19-24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14?/m0/s1.
What are the key properties of (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid?
(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 57039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).