benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate

C19H25N3O4 — CID 49396049

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
SMILESC#CCNC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C19H25N3O4/c1-4-11-20-16(23)12-21-18(24)17(14(3)5-2)22-19(25)26-13-15-9-7-6-8-10-15/h1,6-10,14,17H,5,11-13H2,2-3H3,(H,20,23)(H,21,24)(H,22,25)/t14-,17-/m0/s1
InChIKeyXNENMMYPFBVFKC-YOEHRIQHSA-N
MW359.43 g/mol
LogP1.19
Rot. Bonds9

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate (PubChem CID 49396049) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
PubChem CID49396049
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
SMILESC#CCNC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C19H25N3O4/c1-4-11-20-16(23)12-21-18(24)17(14(3)5-2)22-19(25)26-13-15-9-7-6-8-10-15/h1,6-10,14,17H,5,11-13H2,2-3H3,(H,20,23)(H,21,24)(H,22,25)/t14-,17-/m0/s1
InChIKeyXNENMMYPFBVFKC-YOEHRIQHSA-N
XLogP1.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 51648070
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 135479975
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate (CID 49396049) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate is C#CCNC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate?
The InChIKey is XNENMMYPFBVFKC-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-11-20-16(23)12-21-18(24)17(14(3)5-2)22-19(25)26-13-15-9-7-6-8-10-15/h1,6-10,14,17H,5,11-13H2,2-3H3,(H,20,23)(H,21,24)(H,22,25)/t14-,17-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate has a molecular weight of 359.43 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 49396049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).