(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

C20H29N3O8 — CID 11080670

IUPAC(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C20H29N3O8/c24-10-14(23-19(30)12-7-4-8-21-12)16(27)17(28)18(29)20(31)22-13(9-15(25)26)11-5-2-1-3-6-11/h1-3,5-6,12-14,16-18,21,24,27-29H,4,7-10H2,(H,22,31)(H,23,30)(H,25,26)/t12-,13-,14-,16+,17+,18-/m0/s1
InChIKeyQYRODQVPPSGOLH-APQYSAGASA-N
MW439.47 g/mol
LogP-2.37
Rot. Bonds11

About (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 11080670) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
PubChem CID11080670
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C20H29N3O8/c24-10-14(23-19(30)12-7-4-8-21-12)16(27)17(28)18(29)20(31)22-13(9-15(25)26)11-5-2-1-3-6-11/h1-3,5-6,12-14,16-18,21,24,27-29H,4,7-10H2,(H,22,31)(H,23,30)(H,25,26)/t12-,13-,14-,16+,17+,18-/m0/s1
InChIKeyQYRODQVPPSGOLH-APQYSAGASA-N
XLogP-2.37
TPSA188.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 5-2.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 107863240
(3S)-3-[[(2S,3R,4R,5S)-5-(4-aminobutanoylamino)-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10971987
(2S)-N-[(S)-hydroxy(phenyl)methyl]pyrrolidine-2-carboxamide
CID 101392822
(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
(2S)-N-benzhydrylpyrrolidine-2-carboxamide
CID 10663256
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18466053
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
(2S)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913043
3-[(4-methylpiperidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 115867052
(2R)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913042
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (CID 11080670) is (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is QYRODQVPPSGOLH-APQYSAGASA-N. The full InChI is InChI=1S/C20H29N3O8/c24-10-14(23-19(30)12-7-4-8-21-12)16(27)17(28)18(29)20(31)22-13(9-15(25)26)11-5-2-1-3-6-11/h1-3,5-6,12-14,16-18,21,24,27-29H,4,7-10H2,(H,22,31)(H,23,30)(H,25,26)/t12-,13-,14-,16+,17+,18-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
(3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 439.47 g/mol, XLogP of -2.37, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 11080670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).