(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate

C17H24N4O6 — CID 131716970

IUPAC(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O6/c1-9(2)14(20-15(22)10(3)18)16(23)19-11(4)17(24)27-13-7-5-12(6-8-13)21(25)26/h5-11,14H,18H2,1-4H3,(H,19,23)(H,20,22)/t10-,11-,14-/m0/s1
InChIKeyDDQWEJFCOHHIDC-MJVIPROJSA-N
MW380.40 g/mol
LogP0.49
Rot. Bonds8

About (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate

(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 131716970) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
PubChem CID131716970
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O6/c1-9(2)14(20-15(22)10(3)18)16(23)19-11(4)17(24)27-13-7-5-12(6-8-13)21(25)26/h5-11,14H,18H2,1-4H3,(H,19,23)(H,20,22)/t10-,11-,14-/m0/s1
InChIKeyDDQWEJFCOHHIDC-MJVIPROJSA-N
XLogP0.49
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(2S)-2-amino-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pentanediamide
CID 10793772
(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59909568
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 10813985
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134826813
bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
CID 158392648
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate (CID 131716970) is (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is DDQWEJFCOHHIDC-MJVIPROJSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-9(2)14(20-15(22)10(3)18)16(23)19-11(4)17(24)27-13-7-5-12(6-8-13)21(25)26/h5-11,14H,18H2,1-4H3,(H,19,23)(H,20,22)/t10-,11-,14-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 380.40 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 131716970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).