(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid

C24H31N3O5 — CID 68718260

IUPAC(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@H](N)C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-16(10-9-15-19(25)23(29)30)26-22(28)21(27-24(31)32-2)20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,16,19-21H,9-10,15,25H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t16-,19-,21-/m0/s1
InChIKeyGGJDJCUNNITPEJ-LRQRDZAKSA-N
MW441.53 g/mol
LogP2.63
Rot. Bonds11

About (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid

(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid (PubChem CID 68718260) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid
PubChem CID68718260
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@H](N)C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-16(10-9-15-19(25)23(29)30)26-22(28)21(27-24(31)32-2)20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,16,19-21H,9-10,15,25H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t16-,19-,21-/m0/s1
InChIKeyGGJDJCUNNITPEJ-LRQRDZAKSA-N
XLogP2.63
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid with MolForge

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Related Compounds

methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
CID 70903468
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
5-[(2-amino-2-phenylacetyl)amino]hexanoic acid
CID 82845613
5-[[(2R)-2-amino-2-phenylacetyl]amino]hexanoic acid
CID 82847398
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 25256873
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
CID 59280306
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid?
The IUPAC name of (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid (CID 68718260) is (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid.
What is the SMILES notation for (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid?
The canonical SMILES for (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid is COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@H](N)C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid?
The InChIKey is GGJDJCUNNITPEJ-LRQRDZAKSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16(10-9-15-19(25)23(29)30)26-22(28)21(27-24(31)32-2)20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,16,19-21H,9-10,15,25H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t16-,19-,21-/m0/s1.
What are the key properties of (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid?
(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid has a molecular weight of 441.53 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid is sourced from PubChem (CID 68718260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).