N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C14H18N4O5 — CID 120505501

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESC[C@@H](CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N4O5/c1-9(8-15)16-13(19)3-2-6-17-11-5-4-10(18(21)22)7-12(11)23-14(17)20/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyHGZCXUBNMMFZMU-VIFPVBQESA-N
MW322.32 g/mol
LogP0.75
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 120505501) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID120505501
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESC[C@@H](CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N4O5/c1-9(8-15)16-13(19)3-2-6-17-11-5-4-10(18(21)22)7-12(11)23-14(17)20/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyHGZCXUBNMMFZMU-VIFPVBQESA-N
XLogP0.75
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 120505501) is N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is C[C@@H](CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is HGZCXUBNMMFZMU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4O5/c1-9(8-15)16-13(19)3-2-6-17-11-5-4-10(18(21)22)7-12(11)23-14(17)20/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 322.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 120505501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).