(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid

C18H30N4O5S — CID 66891402

IUPAC(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(CNC(=O)OC(C)(C)C)n1)C(=O)O
InChIInChI=1S/C18H30N4O5S/c1-7-11(2)14(15(23)24)21-16(25)22(6)9-12-10-28-13(20-12)8-19-17(26)27-18(3,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,26)(H,21,25)(H,23,24)/t11-,14-/m0/s1
InChIKeyKLBQAKISHXBPDY-FZMZJTMJSA-N
MW414.53 g/mol
LogP2.81
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid (PubChem CID 66891402) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid
PubChem CID66891402
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(CNC(=O)OC(C)(C)C)n1)C(=O)O
InChIInChI=1S/C18H30N4O5S/c1-7-11(2)14(15(23)24)21-16(25)22(6)9-12-10-28-13(20-12)8-19-17(26)27-18(3,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,26)(H,21,25)(H,23,24)/t11-,14-/m0/s1
InChIKeyKLBQAKISHXBPDY-FZMZJTMJSA-N
XLogP2.81
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
ethyl N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 110359539

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid (CID 66891402) is (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(CNC(=O)OC(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid?
The InChIKey is KLBQAKISHXBPDY-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-7-11(2)14(15(23)24)21-16(25)22(6)9-12-10-28-13(20-12)8-19-17(26)27-18(3,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,26)(H,21,25)(H,23,24)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid has a molecular weight of 414.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 66891402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).