tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C25H35N3O4 — CID 139979293

IUPACtert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-18(23(30)27-16-20-13-9-6-10-14-20)26-17-22(29)21(15-19-11-7-5-8-12-19)28-24(31)32-25(2,3)4/h5-14,18,21-22,26,29H,15-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/s1
InChIKeyGNUHCJXBZNSWCT-YUXAGFNASA-N
MW441.57 g/mol
LogP2.78
Rot. Bonds10

About tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 139979293) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID139979293
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-18(23(30)27-16-20-13-9-6-10-14-20)26-17-22(29)21(15-19-11-7-5-8-12-19)28-24(31)32-25(2,3)4/h5-14,18,21-22,26,29H,15-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/s1
InChIKeyGNUHCJXBZNSWCT-YUXAGFNASA-N
XLogP2.78
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 69359435
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67913240
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 139979293) is tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is GNUHCJXBZNSWCT-YUXAGFNASA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18(23(30)27-16-20-13-9-6-10-14-20)26-17-22(29)21(15-19-11-7-5-8-12-19)28-24(31)32-25(2,3)4/h5-14,18,21-22,26,29H,15-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 139979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).