bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid

C30H43N4O8P — CID 172764969

IUPACbis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
SMILESCC(C)(C)OC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43N4O8P/c1-29(2,3)41-27(37)25(33-23(35)21(31)17-19-13-9-7-10-14-19)43(39,40)26(28(38)42-30(4,5)6)34-24(36)22(32)18-20-15-11-8-12-16-20/h7-16,21-22,25-26H,17-18,31-32H2,1-6H3,(H,33,35)(H,34,36)(H,39,40)/t21-,22-,25?,26?/m0/s1
InChIKeyMEPKVGOVBNXBCO-FPMFRTRJSA-N
MW618.67 g/mol
LogP1.96
Rot. Bonds12

About bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid

bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid (PubChem CID 172764969) has the molecular formula C30H43N4O8P and a molecular weight of 618.67 g/mol. Its IUPAC name is bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid.

Molecular Properties

Compound Namebis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
PubChem CID172764969
Molecular FormulaC30H43N4O8P
Molecular Weight618.67 g/mol
Exact Mass618.28
IUPAC Namebis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
SMILESCC(C)(C)OC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43N4O8P/c1-29(2,3)41-27(37)25(33-23(35)21(31)17-19-13-9-7-10-14-19)43(39,40)26(28(38)42-30(4,5)6)34-24(36)22(32)18-20-15-11-8-12-16-20/h7-16,21-22,25-26H,17-18,31-32H2,1-6H3,(H,33,35)(H,34,36)(H,39,40)/t21-,22-,25?,26?/m0/s1
InChIKeyMEPKVGOVBNXBCO-FPMFRTRJSA-N
XLogP1.96
TPSA200.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.67
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
CID 56978908
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54374404
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778

Frequently Asked Questions

What is the IUPAC name of bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid?
The IUPAC name of bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid (CID 172764969) is bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid.
What is the SMILES notation for bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid?
The canonical SMILES for bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid is CC(C)(C)OC(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid?
The InChIKey is MEPKVGOVBNXBCO-FPMFRTRJSA-N. The full InChI is InChI=1S/C30H43N4O8P/c1-29(2,3)41-27(37)25(33-23(35)21(31)17-19-13-9-7-10-14-19)43(39,40)26(28(38)42-30(4,5)6)34-24(36)22(32)18-20-15-11-8-12-16-20/h7-16,21-22,25-26H,17-18,31-32H2,1-6H3,(H,33,35)(H,34,36)(H,39,40)/t21-,22-,25?,26?/m0/s1.
What are the key properties of bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid?
bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid has a molecular weight of 618.67 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid is sourced from PubChem (CID 172764969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).