(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid

C20H30N2O6 — CID 135375312

IUPAC(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-18(25)21-12-8-7-11-16(13-17(23)24)22-19(26)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m1/s1
InChIKeyFILVPJFCVOSPHX-MRXNPFEDSA-N
MW394.47 g/mol
LogP3.45
Rot. Bonds10

About (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid

(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 135375312) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID135375312
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-18(25)21-12-8-7-11-16(13-17(23)24)22-19(26)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m1/s1
InChIKeyFILVPJFCVOSPHX-MRXNPFEDSA-N
XLogP3.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid (CID 135375312) is (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is FILVPJFCVOSPHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-20(2,3)28-18(25)21-12-8-7-11-16(13-17(23)24)22-19(26)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid?
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 135375312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).