(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid

C21H30N2O6 — CID 127034136

IUPAC(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(28)22-15(12-14-8-5-4-6-9-14)17(24)13-18(25)23-11-7-10-16(23)19(26)27/h4-6,8-9,15-17,24H,7,10-13H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyUNYUZMBEFMWPMX-ULQDDVLXSA-N
MW406.48 g/mol
LogP1.95
Rot. Bonds7

About (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 127034136) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID127034136
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(28)22-15(12-14-8-5-4-6-9-14)17(24)13-18(25)23-11-7-10-16(23)19(26)27/h4-6,8-9,15-17,24H,7,10-13H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyUNYUZMBEFMWPMX-ULQDDVLXSA-N
XLogP1.95
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid (CID 127034136) is (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UNYUZMBEFMWPMX-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-21(2,3)29-20(28)22-15(12-14-8-5-4-6-9-14)17(24)13-18(25)23-11-7-10-16(23)19(26)27/h4-6,8-9,15-17,24H,7,10-13H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 127034136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).