[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid

C37H51N3O6 — CID 57367540

IUPAC[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)C(O)CN(Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C37H51N3O6/c1-36(2,3)39(34(43)44)30(22-27-16-10-7-11-17-27)32(41)25-38(24-29-20-14-9-15-21-29)26-33(42)31(23-28-18-12-8-13-19-28)40(35(45)46)37(4,5)6/h7-21,30-33,41-42H,22-26H2,1-6H3,(H,43,44)(H,45,46)/t30-,31-,32?,33?/m0/s1
InChIKeyCWVMGLURBRGCGU-KEANYWJXSA-N
MW633.83 g/mol
LogP5.99
Rot. Bonds14

About [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid

[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid (PubChem CID 57367540) has the molecular formula C37H51N3O6 and a molecular weight of 633.83 g/mol. Its IUPAC name is [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
PubChem CID57367540
Molecular FormulaC37H51N3O6
Molecular Weight633.83 g/mol
Exact Mass633.38
IUPAC Name[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)C(O)CN(Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C37H51N3O6/c1-36(2,3)39(34(43)44)30(22-27-16-10-7-11-17-27)32(41)25-38(24-29-20-14-9-15-21-29)26-33(42)31(23-28-18-12-8-13-19-28)40(35(45)46)37(4,5)6/h7-21,30-33,41-42H,22-26H2,1-6H3,(H,43,44)(H,45,46)/t30-,31-,32?,33?/m0/s1
InChIKeyCWVMGLURBRGCGU-KEANYWJXSA-N
XLogP5.99
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360311
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10327048
[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57366709
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid (CID 57367540) is [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)C(O)CN(Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is CWVMGLURBRGCGU-KEANYWJXSA-N. The full InChI is InChI=1S/C37H51N3O6/c1-36(2,3)39(34(43)44)30(22-27-16-10-7-11-17-27)32(41)25-38(24-29-20-14-9-15-21-29)26-33(42)31(23-28-18-12-8-13-19-28)40(35(45)46)37(4,5)6/h7-21,30-33,41-42H,22-26H2,1-6H3,(H,43,44)(H,45,46)/t30-,31-,32?,33?/m0/s1.
What are the key properties of [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 633.83 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 57367540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).