[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid

C16H31N3O5S2 — CID 21074945

IUPAC[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCSCC[C@H](N)C(=O)N[C@H]1CC[C@@H](NC(=O)O)C[C@H]1CS(=O)(=O)C(C)C
InChIInChI=1S/C16H31N3O5S2/c1-10(2)26(23,24)9-11-8-12(18-16(21)22)4-5-14(11)19-15(20)13(17)6-7-25-3/h10-14,18H,4-9,17H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+,13-,14-/m0/s1
InChIKeyQCCWOVUAJRGCCL-CRWXNKLISA-N
MW409.57 g/mol
LogP0.81
Rot. Bonds9

About [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid

[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid (PubChem CID 21074945) has the molecular formula C16H31N3O5S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid
PubChem CID21074945
Molecular FormulaC16H31N3O5S2
Molecular Weight409.57 g/mol
Exact Mass409.17
IUPAC Name[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCSCC[C@H](N)C(=O)N[C@H]1CC[C@@H](NC(=O)O)C[C@H]1CS(=O)(=O)C(C)C
InChIInChI=1S/C16H31N3O5S2/c1-10(2)26(23,24)9-11-8-12(18-16(21)22)4-5-14(11)19-15(20)13(17)6-7-25-3/h10-14,18H,4-9,17H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+,13-,14-/m0/s1
InChIKeyQCCWOVUAJRGCCL-CRWXNKLISA-N
XLogP0.81
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid (CID 21074945) is [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid is CSCC[C@H](N)C(=O)N[C@H]1CC[C@@H](NC(=O)O)C[C@H]1CS(=O)(=O)C(C)C.
What is the InChIKey of [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid?
The InChIKey is QCCWOVUAJRGCCL-CRWXNKLISA-N. The full InChI is InChI=1S/C16H31N3O5S2/c1-10(2)26(23,24)9-11-8-12(18-16(21)22)4-5-14(11)19-15(20)13(17)6-7-25-3/h10-14,18H,4-9,17H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+,13-,14-/m0/s1.
What are the key properties of [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid?
[(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid has a molecular weight of 409.57 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 21074945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).