(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid

C21H32N2O6 — CID 10716395

IUPAC(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-13(2)18(19(26)27)23-17(25)12-16(24)15(11-14-9-7-6-8-10-14)22-20(28)29-21(3,4)5/h6-10,13,15-16,18,24H,11-12H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyYEOLJZSUWHRCRO-BQFCYCMXSA-N
MW408.50 g/mol
LogP2.10
Rot. Bonds9

About (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10716395) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID10716395
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-13(2)18(19(26)27)23-17(25)12-16(24)15(11-14-9-7-6-8-10-14)22-20(28)29-21(3,4)5/h6-10,13,15-16,18,24H,11-12H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyYEOLJZSUWHRCRO-BQFCYCMXSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid (CID 10716395) is (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YEOLJZSUWHRCRO-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-13(2)18(19(26)27)23-17(25)12-16(24)15(11-14-9-7-6-8-10-14)22-20(28)29-21(3,4)5/h6-10,13,15-16,18,24H,11-12H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic 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-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10716395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).