methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate

C24H40N4O5 — CID 177429828

IUPACmethyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC[C@H](N[C@@H](CC(C)C)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H40N4O5/c1-15(2)13-18(21(25)29)27-19(14-26-16(3)22(30)32-7)20(17-11-9-8-10-12-17)28-23(31)33-24(4,5)6/h8-12,15-16,18-20,26-27H,13-14H2,1-7H3,(H2,25,29)(H,28,31)/t16-,18-,19-,20-/m0/s1
InChIKeyYZEQCYSBHBTSHO-LEAZDLGRSA-N
MW464.61 g/mol
LogP2.26
Rot. Bonds12

About methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate (PubChem CID 177429828) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate
PubChem CID177429828
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC[C@H](N[C@@H](CC(C)C)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H40N4O5/c1-15(2)13-18(21(25)29)27-19(14-26-16(3)22(30)32-7)20(17-11-9-8-10-12-17)28-23(31)33-24(4,5)6/h8-12,15-16,18-20,26-27H,13-14H2,1-7H3,(H2,25,29)(H,28,31)/t16-,18-,19-,20-/m0/s1
InChIKeyYZEQCYSBHBTSHO-LEAZDLGRSA-N
XLogP2.26
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
(2S)-2-[[(2S)-2-[[(2S,3S)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 10073799
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate (CID 177429828) is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate is COC(=O)[C@H](C)NC[C@H](N[C@@H](CC(C)C)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate?
The InChIKey is YZEQCYSBHBTSHO-LEAZDLGRSA-N. The full InChI is InChI=1S/C24H40N4O5/c1-15(2)13-18(21(25)29)27-19(14-26-16(3)22(30)32-7)20(17-11-9-8-10-12-17)28-23(31)33-24(4,5)6/h8-12,15-16,18-20,26-27H,13-14H2,1-7H3,(H2,25,29)(H,28,31)/t16-,18-,19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate?
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate has a molecular weight of 464.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate is sourced from PubChem (CID 177429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).