4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid

C20H29N3O6 — CID 155188557

IUPAC4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cccc(CCCC(=O)O)c1
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-15(10-11-16(21)24)18(27)22-14-8-4-6-13(12-14)7-5-9-17(25)26/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H2,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyUELSSHLQORXCNP-HNNXBMFYSA-N
MW407.47 g/mol
LogP2.19
Rot. Bonds10

About 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid

4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid (PubChem CID 155188557) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
PubChem CID155188557
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cccc(CCCC(=O)O)c1
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-15(10-11-16(21)24)18(27)22-14-8-4-6-13(12-14)7-5-9-17(25)26/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H2,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyUELSSHLQORXCNP-HNNXBMFYSA-N
XLogP2.19
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10762203
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid (CID 155188557) is 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cccc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid?
The InChIKey is UELSSHLQORXCNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-15(10-11-16(21)24)18(27)22-14-8-4-6-13(12-14)7-5-9-17(25)26/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H2,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid?
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid has a molecular weight of 407.47 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 155188557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).