[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid

C12H20ClFN4O5 — CID 172829366

IUPAC[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
InChIInChI=1S/C12H20ClFN4O5/c1-6(2)5-7(16-12(22)23)10(20)17-18(4-3-8(15)19)11(21)9(13)14/h6-7,9,16H,3-5H2,1-2H3,(H2,15,19)(H,17,20)(H,22,23)/t7-,9-/m0/s1
InChIKeyVHQYXIJIIZIXDN-CBAPKCEASA-N
MW354.77 g/mol
LogP-0.06
Rot. Bonds8

About [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 172829366) has the molecular formula C12H20ClFN4O5 and a molecular weight of 354.77 g/mol. Its IUPAC name is [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID172829366
Molecular FormulaC12H20ClFN4O5
Molecular Weight354.77 g/mol
Exact Mass354.11
IUPAC Name[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
InChIInChI=1S/C12H20ClFN4O5/c1-6(2)5-7(16-12(22)23)10(20)17-18(4-3-8(15)19)11(21)9(13)14/h6-7,9,16H,3-5H2,1-2H3,(H2,15,19)(H,17,20)(H,22,23)/t7-,9-/m0/s1
InChIKeyVHQYXIJIIZIXDN-CBAPKCEASA-N
XLogP-0.06
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162680177
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162739150
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163439758
N-[(2R)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739271
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162739153
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162685248
(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167473245
[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamic acid
CID 174999957
5-amino-2-[[2-(carbamoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 43358642
ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145453616
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18480846

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 172829366) is [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)O)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl.
What is the InChIKey of [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is VHQYXIJIIZIXDN-CBAPKCEASA-N. The full InChI is InChI=1S/C12H20ClFN4O5/c1-6(2)5-7(16-12(22)23)10(20)17-18(4-3-8(15)19)11(21)9(13)14/h6-7,9,16H,3-5H2,1-2H3,(H2,15,19)(H,17,20)(H,22,23)/t7-,9-/m0/s1.
What are the key properties of [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 354.77 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 172829366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).