(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid

C18H29N2O6P — CID 10916375

IUPAC(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)OP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)OC(C)C
InChIInChI=1S/C18H29N2O6P/c1-12(2)25-27(24,26-13(3)4)20-16(11-15-9-7-6-8-10-15)17(21)19-14(5)18(22)23/h6-10,12-14,16H,11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t14-,16-/m0/s1
InChIKeyKTRBHCVXMWJVNW-HOCLYGCPSA-N
MW400.41 g/mol
LogP2.73
Rot. Bonds11

About (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 10916375) has the molecular formula C18H29N2O6P and a molecular weight of 400.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID10916375
Molecular FormulaC18H29N2O6P
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC Name(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)OP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)OC(C)C
InChIInChI=1S/C18H29N2O6P/c1-12(2)25-27(24,26-13(3)4)20-16(11-15-9-7-6-8-10-15)17(21)19-14(5)18(22)23/h6-10,12-14,16H,11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t14-,16-/m0/s1
InChIKeyKTRBHCVXMWJVNW-HOCLYGCPSA-N
XLogP2.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoic acid
CID 11484292
2-[di(propan-2-yloxy)phosphorylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 15224756
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethoxyphosphorylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 101157170
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18238789
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 10916375) is (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)OP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)OC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is KTRBHCVXMWJVNW-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29N2O6P/c1-12(2)25-27(24,26-13(3)4)20-16(11-15-9-7-6-8-10-15)17(21)19-14(5)18(22)23/h6-10,12-14,16H,11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 400.41 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10916375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).