2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid

C35H37N3O10 — CID 175178407

IUPAC2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid
SMILESNC(Cc1ccccc1)C(=O)O.O=C(O)C(Cc1ccccc1)N(O)O.O=C(O)CNC(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C17H15NO4.C9H11NO4.C9H11NO2/c19-16(20)9-18-17(21)22-10-12-5-3-7-14-13-6-2-1-4-11(13)8-15(12)14;11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-7H,8-10H2,(H,18,21)(H,19,20);1-5,8,13-14H,6H2,(H,11,12);1-5,8H,6,10H2,(H,11,12)
InChIKeyUSKJPBKARJBVIX-UHFFFAOYSA-N
MW659.69 g/mol
LogP3.97
Rot. Bonds11

About 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid

2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid (PubChem CID 175178407) has the molecular formula C35H37N3O10 and a molecular weight of 659.69 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid
PubChem CID175178407
Molecular FormulaC35H37N3O10
Molecular Weight659.69 g/mol
Exact Mass659.25
IUPAC Name2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid
SMILESNC(Cc1ccccc1)C(=O)O.O=C(O)C(Cc1ccccc1)N(O)O.O=C(O)CNC(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C17H15NO4.C9H11NO4.C9H11NO2/c19-16(20)9-18-17(21)22-10-12-5-3-7-14-13-6-2-1-4-11(13)8-15(12)14;11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-7H,8-10H2,(H,18,21)(H,19,20);1-5,8,13-14H,6H2,(H,11,12);1-5,8H,6,10H2,(H,11,12)
InChIKeyUSKJPBKARJBVIX-UHFFFAOYSA-N
XLogP3.97
TPSA219.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 53.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(9H-fluoren-1-ylmethoxycarbonylamino)methyl]benzoic acid
CID 67426893
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 163282925
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)butanedioic acid
CID 175143885
3-[[2-(9H-fluoren-1-ylmethoxy)-2-oxoacetyl]amino]propanoic acid
CID 23220870
2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate
CID 175563676
(2S)-2-amino-3-phenylpropanoic acid;2-[(2-phenylacetyl)amino]acetic acid
CID 160773288
2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 175280707
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid (CID 175178407) is 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid is NC(Cc1ccccc1)C(=O)O.O=C(O)C(Cc1ccccc1)N(O)O.O=C(O)CNC(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid?
The InChIKey is USKJPBKARJBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4.C9H11NO4.C9H11NO2/c19-16(20)9-18-17(21)22-10-12-5-3-7-14-13-6-2-1-4-11(13)8-15(12)14;11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-7H,8-10H2,(H,18,21)(H,19,20);1-5,8,13-14H,6H2,(H,11,12);1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid?
2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid has a molecular weight of 659.69 g/mol, XLogP of 3.97, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;2-(dihydroxyamino)-3-phenylpropanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 175178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).