tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C34H43N3O5 — CID 10231726

IUPACtert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-23(2)20-29(37-33(40)35-27-16-12-24(3)13-17-27)31(38)36-30(32(39)42-34(4,5)6)21-25-14-18-28(19-15-25)41-22-26-10-8-7-9-11-26/h7-19,23,29-30H,20-22H2,1-6H3,(H,36,38)(H2,35,37,40)/t29-,30-/m0/s1
InChIKeyRJGJMPFWNFHTMU-KYJUHHDHSA-N
MW573.73 g/mol
LogP6.18
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 10231726) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID10231726
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-23(2)20-29(37-33(40)35-27-16-12-24(3)13-17-27)31(38)36-30(32(39)42-34(4,5)6)21-25-14-18-28(19-15-25)41-22-26-10-8-7-9-11-26/h7-19,23,29-30H,20-22H2,1-6H3,(H,36,38)(H2,35,37,40)/t29-,30-/m0/s1
InChIKeyRJGJMPFWNFHTMU-KYJUHHDHSA-N
XLogP6.18
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167723
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10304245
tert-butyl (2S)-2-[[(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167313
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
tert-butyl 2-[[4-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058884
tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 10231726) is tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is RJGJMPFWNFHTMU-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-23(2)20-29(37-33(40)35-27-16-12-24(3)13-17-27)31(38)36-30(32(39)42-34(4,5)6)21-25-14-18-28(19-15-25)41-22-26-10-8-7-9-11-26/h7-19,23,29-30H,20-22H2,1-6H3,(H,36,38)(H2,35,37,40)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 573.73 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 10231726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).