tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate

C27H43N3O6 — CID 54070053

IUPACtert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)14-21(15-31)30(26(34)36-27(6,7)8)25(33)23(18(3)4)29-24(32)22(28)19(5)35-16-20-12-10-9-11-13-20/h9-13,15,17-19,21-23H,14,16,28H2,1-8H3,(H,29,32)/t19-,21+,22+,23+/m1/s1
InChIKeyNRORANSIGRTFFY-SWUCNREESA-N
MW505.66 g/mol
LogP3.44
Rot. Bonds12

About tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54070053) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID54070053
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Nametert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)14-21(15-31)30(26(34)36-27(6,7)8)25(33)23(18(3)4)29-24(32)22(28)19(5)35-16-20-12-10-9-11-13-20/h9-13,15,17-19,21-23H,14,16,28H2,1-8H3,(H,29,32)/t19-,21+,22+,23+/m1/s1
InChIKeyNRORANSIGRTFFY-SWUCNREESA-N
XLogP3.44
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 22807282
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
CID 126712426
benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 22802672
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate
CID 54018893
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10699518
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate (CID 54070053) is tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](C=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NRORANSIGRTFFY-SWUCNREESA-N. The full InChI is InChI=1S/C27H43N3O6/c1-17(2)14-21(15-31)30(26(34)36-27(6,7)8)25(33)23(18(3)4)29-24(32)22(28)19(5)35-16-20-12-10-9-11-13-20/h9-13,15,17-19,21-23H,14,16,28H2,1-8H3,(H,29,32)/t19-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54070053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).