(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid

C21H32N2O6 — CID 11200656

IUPAC(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-13(2)11-16(19(26)27)22-18(25)17(24)15(12-14-9-7-6-8-10-14)23-20(28)29-21(3,4)5/h6-10,13,15-17,24H,11-12H2,1-5H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyDLADKYKXROHIAB-IKGGRYGDSA-N
MW408.50 g/mol
LogP2.10
Rot. Bonds9

About (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 11200656) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID11200656
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-13(2)11-16(19(26)27)22-18(25)17(24)15(12-14-9-7-6-8-10-14)23-20(28)29-21(3,4)5/h6-10,13,15-17,24H,11-12H2,1-5H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyDLADKYKXROHIAB-IKGGRYGDSA-N
XLogP2.10
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
CID 11813153
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 158265138
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 172569198
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid (CID 11200656) is (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DLADKYKXROHIAB-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-13(2)11-16(19(26)27)22-18(25)17(24)15(12-14-9-7-6-8-10-14)23-20(28)29-21(3,4)5/h6-10,13,15-17,24H,11-12H2,1-5H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16+,17+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11200656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).