(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid

C12H21NO4 — CID 119194038

IUPAC(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(12(15)16)13-10(14)7-17-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1
InChIKeyBORSCXQZSDXWCC-KWQFWETISA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds8

About (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid (PubChem CID 119194038) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
PubChem CID119194038
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(12(15)16)13-10(14)7-17-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1
InChIKeyBORSCXQZSDXWCC-KWQFWETISA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
CID 119211767
(2S)-2-[[2-(2-methoxyethoxy)acetyl]amino]-3-methylpentanoic acid
CID 61172189
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
N-butan-2-yl-2-(piperidin-4-ylmethoxy)acetamide
CID 62340080
(2S,3S)-2-[[2-(cyclopropylamino)acetyl]amino]-3-methylpentanoic acid
CID 61172077
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
3-methyl-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119212218
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid (CID 119194038) is (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)COCC1CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is BORSCXQZSDXWCC-KWQFWETISA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-8(2)11(12(15)16)13-10(14)7-17-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).