tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C24H39N3O4 — CID 175800813

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)N(C)C(=O)C(C)(C)N
InChIInChI=1S/C24H39N3O4/c1-16(2)14-19(27(8)22(30)24(6,7)25)20(28)26-18(21(29)31-23(3,4)5)15-17-12-10-9-11-13-17/h9-13,16,18-19H,14-15,25H2,1-8H3,(H,26,28)/t18-,19-/m0/s1
InChIKeyTWDFTXBUCQPTJH-OALUTQOASA-N
MW433.59 g/mol
LogP2.67
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 175800813) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID175800813
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)N(C)C(=O)C(C)(C)N
InChIInChI=1S/C24H39N3O4/c1-16(2)14-19(27(8)22(30)24(6,7)25)20(28)26-18(21(29)31-23(3,4)5)15-17-12-10-9-11-13-17/h9-13,16,18-19H,14-15,25H2,1-8H3,(H,26,28)/t18-,19-/m0/s1
InChIKeyTWDFTXBUCQPTJH-OALUTQOASA-N
XLogP2.67
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855
tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175881615
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 175800813) is tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)N(C)C(=O)C(C)(C)N.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is TWDFTXBUCQPTJH-OALUTQOASA-N. The full InChI is InChI=1S/C24H39N3O4/c1-16(2)14-19(27(8)22(30)24(6,7)25)20(28)26-18(21(29)31-23(3,4)5)15-17-12-10-9-11-13-17/h9-13,16,18-19H,14-15,25H2,1-8H3,(H,26,28)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 433.59 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175800813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).