(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C21H34N2O6 — CID 18659614

IUPAC(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)O.COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4.C6H13NO2/c1-11(2)9-13(14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12;1-3-4(2)5(7)6(8)9/h4-8,11,13H,9-10H2,1-3H3,(H,16,18);4-5H,3,7H2,1-2H3,(H,8,9)/t13-;4-,5-/m00/s1
InChIKeyZONJLAYDRVQBDS-PRFDYTIRSA-N
MW410.51 g/mol
LogP2.94
Rot. Bonds9

About (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 18659614) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID18659614
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)O.COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4.C6H13NO2/c1-11(2)9-13(14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12;1-3-4(2)5(7)6(8)9/h4-8,11,13H,9-10H2,1-3H3,(H,16,18);4-5H,3,7H2,1-2H3,(H,8,9)/t13-;4-,5-/m00/s1
InChIKeyZONJLAYDRVQBDS-PRFDYTIRSA-N
XLogP2.94
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 18659614) is (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](N)C(=O)O.COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZONJLAYDRVQBDS-PRFDYTIRSA-N. The full InChI is InChI=1S/C15H21NO4.C6H13NO2/c1-11(2)9-13(14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12;1-3-4(2)5(7)6(8)9/h4-8,11,13H,9-10H2,1-3H3,(H,16,18);4-5H,3,7H2,1-2H3,(H,8,9)/t13-;4-,5-/m00/s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 410.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 18659614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).