[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid

C17H27N2O5PS — CID 22811645

IUPAC[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid
SMILESCSCCC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)P(O)O
InChIInChI=1S/C17H27N2O5PS/c1-12(2)15(16(20)18-14(25(22)23)9-10-26-3)19-17(21)24-11-13-7-5-4-6-8-13/h4-8,12,14-15,22-23H,9-11H2,1-3H3,(H,18,20)(H,19,21)/t14?,15-/m0/s1
InChIKeyRMGDHVHIXRCRQU-LOACHALJSA-N
MW402.45 g/mol
LogP2.43
Rot. Bonds10

About [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid

[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid (PubChem CID 22811645) has the molecular formula C17H27N2O5PS and a molecular weight of 402.45 g/mol. Its IUPAC name is [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid.

Molecular Properties

Compound Name[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid
PubChem CID22811645
Molecular FormulaC17H27N2O5PS
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid
SMILESCSCCC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)P(O)O
InChIInChI=1S/C17H27N2O5PS/c1-12(2)15(16(20)18-14(25(22)23)9-10-26-3)19-17(21)24-11-13-7-5-4-6-8-13/h4-8,12,14-15,22-23H,9-11H2,1-3H3,(H,18,20)(H,19,21)/t14?,15-/m0/s1
InChIKeyRMGDHVHIXRCRQU-LOACHALJSA-N
XLogP2.43
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
CID 18725857

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid?
The IUPAC name of [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid (CID 22811645) is [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid.
What is the SMILES notation for [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid?
The canonical SMILES for [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid is CSCCC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)P(O)O.
What is the InChIKey of [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid?
The InChIKey is RMGDHVHIXRCRQU-LOACHALJSA-N. The full InChI is InChI=1S/C17H27N2O5PS/c1-12(2)15(16(20)18-14(25(22)23)9-10-26-3)19-17(21)24-11-13-7-5-4-6-8-13/h4-8,12,14-15,22-23H,9-11H2,1-3H3,(H,18,20)(H,19,21)/t14?,15-/m0/s1.
What are the key properties of [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid?
[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid has a molecular weight of 402.45 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid is sourced from PubChem (CID 22811645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).