(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C28H36N3O6PS — CID 59131516

IUPAC(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChIInChI=1S/C28H36N3O6PS/c1-20(2)25(27(32)33)30-28(34)31(4)15-24-19-39-26(29-24)21(3)18-38(35,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,19-21,25H,15-18H2,1-4H3,(H,30,34)(H,32,33)/t21?,25-/m0/s1
InChIKeyXPBRGHVBSIADTL-QBGQUKIHSA-N
MW573.65 g/mol
LogP6.12
Rot. Bonds14

About (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 59131516) has the molecular formula C28H36N3O6PS and a molecular weight of 573.65 g/mol. Its IUPAC name is (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID59131516
Molecular FormulaC28H36N3O6PS
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Name(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChIInChI=1S/C28H36N3O6PS/c1-20(2)25(27(32)33)30-28(34)31(4)15-24-19-39-26(29-24)21(3)18-38(35,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,19-21,25H,15-18H2,1-4H3,(H,30,34)(H,32,33)/t21?,25-/m0/s1
InChIKeyXPBRGHVBSIADTL-QBGQUKIHSA-N
XLogP6.12
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
CID 162026712
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
benzyl (2R)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 155032363
N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 139901443
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
1,2-oxazol-5-ylmethyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862826
ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 58492177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 59131516) is (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(CP(=O)(OCc1ccccc1)OCc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1.
What is the InChIKey of (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is XPBRGHVBSIADTL-QBGQUKIHSA-N. The full InChI is InChI=1S/C28H36N3O6PS/c1-20(2)25(27(32)33)30-28(34)31(4)15-24-19-39-26(29-24)21(3)18-38(35,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,19-21,25H,15-18H2,1-4H3,(H,30,34)(H,32,33)/t21?,25-/m0/s1.
What are the key properties of (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 573.65 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59131516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).