(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H33N3O6 — CID 10251718

IUPAC(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C21H33N3O6/c1-14(2)12-18(20(26)23-17(19(22)25)6-5-11-28-3)24-21(27)30-13-15-7-9-16(29-4)10-8-15/h7-10,14,17-18H,5-6,11-13H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKeyBCHHPJSWWFXRKG-ROUUACIJSA-N
MW423.51 g/mol
LogP1.73
Rot. Bonds13

About (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10251718) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10251718
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C21H33N3O6/c1-14(2)12-18(20(26)23-17(19(22)25)6-5-11-28-3)24-21(27)30-13-15-7-9-16(29-4)10-8-15/h7-10,14,17-18H,5-6,11-13H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKeyBCHHPJSWWFXRKG-ROUUACIJSA-N
XLogP1.73
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
2-amino-5-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]pentanamide
CID 81363764
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10251718) is (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC)cc1)C(N)=O.
What is the InChIKey of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BCHHPJSWWFXRKG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-14(2)12-18(20(26)23-17(19(22)25)6-5-11-28-3)24-21(27)30-13-15-7-9-16(29-4)10-8-15/h7-10,14,17-18H,5-6,11-13H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 1.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-amino-5-methoxy-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10251718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).