(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid

C23H35N3O7 — CID 170171489

IUPAC(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)N1CC(OCCCNCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C23H35N3O7/c1-23(2,3)33-22(30)26-14-18(15-26)31-13-7-11-24-12-10-19(20(27)28)25-21(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-19,24H,7,10-16H2,1-3H3,(H,25,29)(H,27,28)/t19-/m0/s1
InChIKeyRXERAIOPJMLLQN-IBGZPJMESA-N
MW465.55 g/mol
LogP2.37
Rot. Bonds12

About (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 170171489) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID170171489
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)N1CC(OCCCNCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C23H35N3O7/c1-23(2,3)33-22(30)26-14-18(15-26)31-13-7-11-24-12-10-19(20(27)28)25-21(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-19,24H,7,10-16H2,1-3H3,(H,25,29)(H,27,28)/t19-/m0/s1
InChIKeyRXERAIOPJMLLQN-IBGZPJMESA-N
XLogP2.37
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 170171489) is (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)N1CC(OCCCNCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RXERAIOPJMLLQN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O7/c1-23(2,3)33-22(30)26-14-18(15-26)31-13-7-11-24-12-10-19(20(27)28)25-21(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-19,24H,7,10-16H2,1-3H3,(H,25,29)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 465.55 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 170171489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).