(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid

C27H36N2O7 — CID 70977957

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(Cc1ccc(NCCOCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C27H36N2O7/c1-27(2,3)36-26(34)29-23(25(32)33)14-11-21(24(30)31)17-19-9-12-22(13-10-19)28-15-16-35-18-20-7-5-4-6-8-20/h4-10,12-13,21,23,28H,11,14-18H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t21?,23-/m0/s1
InChIKeyASXAPIYXGHIVPN-YANBTOMASA-N
MW500.59 g/mol
LogP4.32
Rot. Bonds14

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid (PubChem CID 70977957) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
PubChem CID70977957
Molecular FormulaC27H36N2O7
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(Cc1ccc(NCCOCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C27H36N2O7/c1-27(2,3)36-26(34)29-23(25(32)33)14-11-21(24(30)31)17-19-9-12-22(13-10-19)28-15-16-35-18-20-7-5-4-6-8-20/h4-10,12-13,21,23,28H,11,14-18H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t21?,23-/m0/s1
InChIKeyASXAPIYXGHIVPN-YANBTOMASA-N
XLogP4.32
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid with MolForge

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Related Compounds

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
CID 131734509
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid (CID 70977957) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid is CC(C)(C)OC(=O)N[C@@H](CCC(Cc1ccc(NCCOCc2ccccc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid?
The InChIKey is ASXAPIYXGHIVPN-YANBTOMASA-N. The full InChI is InChI=1S/C27H36N2O7/c1-27(2,3)36-26(34)29-23(25(32)33)14-11-21(24(30)31)17-19-9-12-22(13-10-19)28-15-16-35-18-20-7-5-4-6-8-20/h4-10,12-13,21,23,28H,11,14-18H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t21?,23-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid has a molecular weight of 500.59 g/mol, XLogP of 4.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid is sourced from PubChem (CID 70977957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).