(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C18H27N2O6P — CID 11495452

IUPAC(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N[C@@H]1P(=O)(O)O
InChIInChI=1S/C18H27N2O6P/c1-11(2)8-13-10-14(20-17(13)27(24,25)26)16(21)19-15(18(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-15,17,20H,8-10H2,1-2H3,(H,19,21)(H,22,23)(H2,24,25,26)/t13-,14+,15+,17-/m1/s1
InChIKeyIQUOBKDLOHUNFH-WBTNSWJXSA-N
MW398.40 g/mol
LogP1.33
Rot. Bonds8

About (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11495452) has the molecular formula C18H27N2O6P and a molecular weight of 398.40 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11495452
Molecular FormulaC18H27N2O6P
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N[C@@H]1P(=O)(O)O
InChIInChI=1S/C18H27N2O6P/c1-11(2)8-13-10-14(20-17(13)27(24,25)26)16(21)19-15(18(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-15,17,20H,8-10H2,1-2H3,(H,19,21)(H,22,23)(H2,24,25,26)/t13-,14+,15+,17-/m1/s1
InChIKeyIQUOBKDLOHUNFH-WBTNSWJXSA-N
XLogP1.33
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11497982
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 104979108
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 116676904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11495452) is (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N[C@@H]1P(=O)(O)O.
What is the InChIKey of (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is IQUOBKDLOHUNFH-WBTNSWJXSA-N. The full InChI is InChI=1S/C18H27N2O6P/c1-11(2)8-13-10-14(20-17(13)27(24,25)26)16(21)19-15(18(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-15,17,20H,8-10H2,1-2H3,(H,19,21)(H,22,23)(H2,24,25,26)/t13-,14+,15+,17-/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 398.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11495452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).