(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

C19H30N2O6 — CID 11269056

IUPAC(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCOCCN[C@@H](C(=O)O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)21-14(12-13-8-6-5-7-9-13)16(22)15(17(23)24)20-10-11-26-4/h5-9,14-16,20,22H,10-12H2,1-4H3,(H,21,25)(H,23,24)/t14-,15+,16+/m0/s1
InChIKeyABEGZCDKKDQNRL-ARFHVFGLSA-N
MW382.46 g/mol
LogP1.17
Rot. Bonds10

About (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (PubChem CID 11269056) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
PubChem CID11269056
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCOCCN[C@@H](C(=O)O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)21-14(12-13-8-6-5-7-9-13)16(22)15(17(23)24)20-10-11-26-4/h5-9,14-16,20,22H,10-12H2,1-4H3,(H,21,25)(H,23,24)/t14-,15+,16+/m0/s1
InChIKeyABEGZCDKKDQNRL-ARFHVFGLSA-N
XLogP1.17
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
ethyl 2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 142205294
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(2R,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-5-phenylpentanoic acid
CID 18655473
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The IUPAC name of (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (CID 11269056) is (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.
What is the SMILES notation for (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The canonical SMILES for (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is COCCN[C@@H](C(=O)O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The InChIKey is ABEGZCDKKDQNRL-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)21-14(12-13-8-6-5-7-9-13)16(22)15(17(23)24)20-10-11-26-4/h5-9,14-16,20,22H,10-12H2,1-4H3,(H,21,25)(H,23,24)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
(2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 11269056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).