(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate

C8H13ClNO3- — CID 86308194

IUPAC(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CCl)C(=O)[O-]
InChIInChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7+/m0/s1
InChIKeyHEZNGQNQHGVQLO-CAHLUQPWSA-M
MW206.65 g/mol
LogP-0.49
Rot. Bonds5

About (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate

(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate (PubChem CID 86308194) has the molecular formula C8H13ClNO3- and a molecular weight of 206.65 g/mol. Its IUPAC name is (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
PubChem CID86308194
Molecular FormulaC8H13ClNO3-
Molecular Weight206.65 g/mol
Exact Mass206.06
IUPAC Name(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CCl)C(=O)[O-]
InChIInChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7+/m0/s1
InChIKeyHEZNGQNQHGVQLO-CAHLUQPWSA-M
XLogP-0.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
2-(2-hydroxypropanoylamino)-3-methylpentanoate
CID 156738738
tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 175548223
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
2-chloro-N-[1-[1-[(2-chloroacetyl)amino]ethoxy]ethyl]acetamide
CID 88772839
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
CID 82110698
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
CID 7010535
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate?
The IUPAC name of (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate (CID 86308194) is (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate.
What is the SMILES notation for (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate?
The canonical SMILES for (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)CCl)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate?
The InChIKey is HEZNGQNQHGVQLO-CAHLUQPWSA-M. The full InChI is InChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7+/m0/s1.
What are the key properties of (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate?
(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate has a molecular weight of 206.65 g/mol, XLogP of -0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate is sourced from PubChem (CID 86308194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).